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Molecule
Fluvoxamine Maleate
CAS: 61718-82-9 · C19H25F3N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61718-82-9
- Molecular Formula
- C19H25F3N2O6
- Molecular Mass
- 434.41 g/mol
Identifiers
CAS Registry Number
61718-82-9
SMILES
COCCCC/C(=NOCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=CC(=O)O
InChI Key
LFMYNZPAVPMEGP-PIDGMYBPSA-N
InChI
InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
Names and Synonyms
- Fluvoxamine Maleate Synonym
- 1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (1E)-, (2Z)-2-butenedioate (1:1) Synonym
- 1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (E)-, (Z)-2-butenedioate (1:1) Synonym
- Fluvoxamine maleate Synonym
- Faverin 50 Synonym
- Luvox Synonym
- DU 23000 Synonym
- Avoxin Synonym
- Avoksin Synonym
- Depromel Synonym
- Fevarin Synonym
- Dumirox Synonym
- MK 264 Synonym
- Floxyfral Synonym
- Maveral Synonym
- Faverin Synonym
- NSC 309469 Synonym
- Faverine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.41 g/mol | CAS Common Chemistry |
| 434.4110000000001 g/mol | RDKit | |
| 434.411 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.FC(F)(F)C1=CC=C(C=C1)C(=NOCCN)CCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=LFMYNZPAVPMEGP-PIDGMYBPSA-N | CAS Common Chemistry |
| Melting Point | 120-121.5 °C | CAS Common Chemistry |
| Name | Fluvoxamine maleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.44 Ų | RDKit |
| LogP | 2.9133000000000004 | RDKit |
| 2.9133 | RDKit | |
| Molar Refractivity | 103.12600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 434.1664711799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 434.41 g/mol. Edit any field — others recompute live.
